Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-06 Thread Oleg Rubel
Dear All, thank you for the comments and suggestions. It was a silly mistake on our end + rigid instructions in the tutorial I made: 1) The structure referred to as "no RMT reduction" was not 0% reduction at all (as Peter guessed). It was initialized with init_lapw -b -vxc 13 -rkmax

Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Peter Blaha
Dear Oleg, I cannot reproduce this. Using RMTs of 2.5 /2.38 (this is what setrmt gives without any reduction) I get basically the same band structure as yours with reduction. Maybe you did not execute setrmt at all and have RMT=2.0 ?? Then the SO effect would only be taken partly into

Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Laurence Marks
Leakage was a confusing term as it can be confused with core leakage out of the RMT, which is not what I meant. What I meant is leakage of the valence states from, in your case, As into the RMT of Ta. For certain with +U/-eece one has to pay attention to this, I am not sure about with SOC. N.B.

Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Fecher, Gerhard
nz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Oleg Rubel [rub...@mcmaster.ca] Gesendet: Dienstag, 5. November 2019 18:40 An: wien@zeus.theochem.tuwien.ac.at Betreff:

Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Oleg Rubel
Thank you for the comments! There is no leakage with any reduction used. The init_lapw runs clean (no warnings). There are very tiny changes in RMTs when going from 0.5% to 0% reduction. Best regards Oleg On 11/5/2019 11:43 AM, Laurence Marks wrote: Remember, SOC is only within the RMTs,

Re: [Wien] Band structure sensitivity to RMT reduction

2019-11-05 Thread Laurence Marks
Remember, SOC is only within the RMTs, see http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf N.B., if the RMTs are too large you may also have leakage. For instance, with NiO (for instance) if too large an RMT is used for the Ni the O 2p states can leak into the Ni RMT which

Re: [Wien] Band structure after a spin-orbit calculation

2019-08-01 Thread Wien2k User
Dear Prof. Gavin Abo Thank you very much Le jeu. 1 août 2019 à 13:13, Gavin Abo a écrit : > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html > On 8/1/2019 5:08 AM, Wien2k User wrote: > > Dear Prof. P. Blaha and wien2k users; > > How to plot band structures of both

Re: [Wien] Band structure after a spin-orbit calculation

2019-08-01 Thread Gavin Abo
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html On 8/1/2019 5:08 AM, Wien2k User wrote: Dear Prof. P. Blaha and wien2k users; How to plot band structures of both spins separately (up and dn) after a spin-orbit calculation because I got the same curve for both spins.

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread hüsnü kara
Dear Peter Blaha, Thank you so much, you are all right. Best Regards, 2018-03-21 15:02 GMT+03:00 Peter Blaha : > The basic problem is: you are evaluating the DOS (semiconducting or > metallic) only based on the graphics. > > Look into case.outputtup/dn files. You

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread Peter Blaha
The basic problem is: you are evaluating the DOS (semiconducting or metallic) only based on the graphics. Look into case.outputtup/dn files. You will see that the DOS is just very small but clearly non-zero. There is no contradiction between DOS and bands and the literature is wrong. On

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread hüsnü kara
Hi, My struct file and my regular scf result are in addition. Best Regards,​ sp2.tar.gz ​ 2018-03-21 14:41 GMT+03:00 : > Hi, yes attach your files. > > On Wednesday 2018-03-21

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-21 Thread tran
Hi, yes attach your files. On Wednesday 2018-03-21 09:55, hüsnü kara wrote: Date: Wed, 21 Mar 2018 09:55:37 From: hüsnü kara Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread Fecher, Gerhard
87 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 19. März 2018 10:41 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Band structure and Dos contradiction of an alloy T

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread tran
gt; To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Band structure and Dos contradiction of an alloy Did you check the spaghettis for all relevant directions ? If not, plot the band structure for other directions. Ciao Gerhard DEEP THOUGHT in D. Adams; Hit

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread Fecher, Gerhard
Did you check the spaghettis for all relevant directions ? If not, plot the band structure for other directions. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question

Re: [Wien] Band structure and Dos contradiction of an alloy

2018-03-19 Thread tran
Hi, Have you tried a denser k-mesh for the DOS? What is the value of the gap with the DOS? FT On Monday 2018-03-19 08:58, hüsnü kara wrote: Date: Mon, 19 Mar 2018 08:58:13 From: hüsnü kara Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] Band structure calculations using WIENncm code

2018-01-30 Thread Marcelo Barbosa
Hi I’m sorry, I misread the email and didn’t notice that you were asking for band structure calculations using WIENncm and not WIEN2k, my bad… I’ve never used it, therefore only one of the experts can help you with that. Cheers, Marcelo > On 30 Jan 2018, at 21:29, Majid Yazdani

Re: [Wien] Band structure calculations using WIENncm code

2018-01-30 Thread Majid Yazdani
Dear Marcelo Thank you so much for your reply. I downloaded and watched the video you sent via link. This video explains the band structure calculations using WIEN2k code, not WIENncm. Are the band structure calculations in WIENncm the same as WIEN2k?

Re: [Wien] Band structure calculations using WIENncm code

2018-01-29 Thread Marcelo Barbosa
See this video from one of the WIEN2k lectures given by Prof. Blaha https://www.youtube.com/watch?v=_2O38qvabZo He follows step-by-step the example of TiC that is in the user’s guide, including the calculation of the band structure. This helped me

Re: [Wien] band structure

2015-11-22 Thread mitra narimani
I have tried the simple systems and nanolayers, and I calculated the band structure of them but I have never run to this problem. please help me Best regard. 2015-11-22 12:53 GMT+03:30 mitra narimani : > yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much

Re: [Wien] band structure

2015-11-22 Thread mitra narimani
yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time for example x lapw1 -up ... and x lapwso ... while DOS of this calculation is carried out very well and the s, p, d and f characters are determined very well. 2015-11-21 23:29 GMT+03:30 mitra narimani

Re: [Wien] band structure

2015-11-21 Thread delamora
0 10.2# jatom, jtype, size of heavier plotting Did you change the first character? '0' to the corresponding atom? De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de mitra narimani

Re: [Wien] band structure

2015-11-21 Thread delamora
Did you run the line with 'lapw2 -band -qtl, etc' Have you tried a simple system? because with 96 atoms it is hard to 'play' De: wien-boun...@zeus.theochem.tuwien.ac.at en nombre de mitra narimani

Re: [Wien] band structure in semiconductors

2014-10-05 Thread delamora
Are you calculating Density of States (DOS) or bands. In DOS the k-points are widened to give a smooth curve, so Ef is surpassed by a little DOS tail. In the bands Ef should be touching the upper edge of the band. Saludos Pablo De:

Re: [Wien] Band structure with SO

2014-06-13 Thread Peter Blaha
Look at the sequence of programs in case.dayfile (or in :log). When calculating a spin-polarized bandstructure with so you have to keep the sequence of the lapw1/lapwso steps: x lapw1 -band -up # without -orb, this will be added in the so step x lapw1 -band -dn x lapwso -up -orb # here

Re: [Wien] Band structure with SO

2014-06-13 Thread delamora
nombre de Peter Blaha pbl...@theochem.tuwien.ac.at Enviado: viernes, 13 de junio de 2014 02:58 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Band structure with SO Look at the sequence of programs in case.dayfile (or in :log). When calculating a spin-polarized bandstructure with so you

Re: [Wien] band structure error

2014-03-04 Thread tran
It seems that your input file case.insp is not ok. On Wed, 5 Mar 2014, berber mo wrote: Dear wien2k community, I try to calculate band structure with mBJ model installed in wien2K 13.1 with 64 atoms supercell when I execute x_spaghetti appear this error: At line 300 of file spag.f (unit =

Re: [Wien] band structure dependence on symmetry and complex calculation

2013-06-29 Thread venkatesh chandragiri
Dear Xavier and Blaha, thanks for your reply. Yes, a dense quantity of bands is also seen in the primitive structure of Fe2VAl which has around 16 atoms. As Peter Blaha suggested, back folding of bands is only the reason due to large unit cell in the primitive case. Now, i want to remove this

Re: [Wien] band structure dependence on symmetry and complex calculation

2013-06-28 Thread Rocquefelte
I have the feeling that your problem is related to the Bravais lattice which is F-centered and Primitive in the first and second cases. It is not related to the way the calculation is done (complex or not). Indeed, when you are using the space group Foum-3m, WIEN2k is doing the calculation in

Re: [Wien] band structure dependence on symmetry and complex calculation

2013-06-28 Thread Peter Blaha
This is related to what is called backfolding. Remeber basic solid state theory: A direct lattice with lattice constant a, has a reciprocal lattice with b=2pi/a Now double the direct lattice (a'=2a), the reciprocal lattice b'=2pi/a'= pi/a Now now pi/a referes to the X point in the original